(2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 223399
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)17(18(23)24)19-16(22)8-9-20-10-14(12(3)21)13-6-4-5-7-15(13)20/h4-7,10-11,17H,8-9H2,1-3H3,(H,19,22)(H,23,24)/t17-/m0/s1
• InChIKey: HADNHTSGOBCUDG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[3-(3-acetylindol-1-yl)propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164279309
• PubChem CID: 49652197

CALCULATED PROPERTIES

• Acid pKa: 3.946153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35805842
• LogD (pH = 7.4): -1.2698334
• Log P: 1.9193037
• Molar Refractivity: 89.521 cm^3
• Polarizability: 35.72385 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds